2-[[2-but-1-ynyl-4-(1H-imidazol-5-ylmethylamino)phenyl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: 2-[[2-but-1-ynyl-4-(1H-imidazol-5-ylmethylamino)phenyl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: 2-[[2-but-1-ynyl-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methyl-pentanoic acid CAS Name: 2-[[[2-but-1-ynyl-4-(1H-imidazol-5-ylmethylamino)phenyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: 2-[[2-but-1-ynyl-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid Traditional Name: 2-[[2-but-1-ynyl-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methyl-valeric acid Formula: C21H26N4O3 MolecularWeight: 382.45614

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CC1=C(C=CC(=C1)NCC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)O

Isomeric SMILES

CCC#CC1=C(C=CC(=C1)NCC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)O

InChI

InChI=1S/C21H26N4O3/c1-4-5-6-15-10-16(23-12-17-11-22-13-24-17)7-8-18(15)20(26)25-19(21(27)28)9-14(2)3/h7-8,10-11,13-14,19,23H,4,9,12H2,1-3H3,(H,22,24)(H,25,26)(H,27,28)